The binding energy spectra and electron momentum distributions for the outer valence molecular orbitals of gaseous 2-fluoroethanol have been measured by the non-coplanar asym- metric （e, 2e） spectrometer at impact e...The binding energy spectra and electron momentum distributions for the outer valence molecular orbitals of gaseous 2-fluoroethanol have been measured by the non-coplanar asym- metric （e, 2e） spectrometer at impact energy of 2.5 keV plus binding energy. The quantitative calculations of the ionization energies and the relevant molecular orbitals have been carried out by using the outer-valence Green＇s function method and the density functional theory with B3LYP hybrid functional. The observed ionization bands in binding energy spectra, as well as the previous photoelectron spectrum which was not assigned, have been assigned for the first time through the comparison between experiment and theory. In general, the the- oretical electron momentum distributions calculated by B3LYP method with aug-cc-pVTZ basis set are in line with the experimental ones when taking into account the Boltzmann- weighted thermo-statistical abundances of five conformers of 2-fluoroethanol.展开更多
基金This work was supported by the National Basic Research Program of China （No.2010CB923301） and the National Natural Science Foundation of China （No.11327404, No.20973160, No.10904136）. The au- thors also gratefully acknowledge Professor C. E. Brion from the University of British Columbia （UBC） in Canada for giving us the HEMS programs.
文摘The binding energy spectra and electron momentum distributions for the outer valence molecular orbitals of gaseous 2-fluoroethanol have been measured by the non-coplanar asym- metric （e, 2e） spectrometer at impact energy of 2.5 keV plus binding energy. The quantitative calculations of the ionization energies and the relevant molecular orbitals have been carried out by using the outer-valence Green＇s function method and the density functional theory with B3LYP hybrid functional. The observed ionization bands in binding energy spectra, as well as the previous photoelectron spectrum which was not assigned, have been assigned for the first time through the comparison between experiment and theory. In general, the the- oretical electron momentum distributions calculated by B3LYP method with aug-cc-pVTZ basis set are in line with the experimental ones when taking into account the Boltzmann- weighted thermo-statistical abundances of five conformers of 2-fluoroethanol.
